tert-butyl N-[1-[cyanomethyl-[1-(2,6-dimethylphenyl)-2-oxo-2-(pentylamino)ethyl]amino]-1-oxopropan-2-yl]carbamate

C25H38N4O4 — CID 18010482

IUPACtert-butyl N-[1-[cyanomethyl-[1-(2,6-dimethylphenyl)-2-oxo-2-(pentylamino)ethyl]amino]-1-oxopropan-2-yl]carbamate
SMILESCCCCCNC(=O)C(c1c(C)cccc1C)N(CC#N)C(=O)C(C)NC(=O)OC(C)(C)C
InChIInChI=1S/C25H38N4O4/c1-8-9-10-15-27-22(30)21(20-17(2)12-11-13-18(20)3)29(16-14-26)23(31)19(4)28-24(32)33-25(5,6)7/h11-13,19,21H,8-10,15-16H2,1-7H3,(H,27,30)(H,28,32)
InChIKeyOMDYATLLJRVWIW-UHFFFAOYSA-N
MW458.60 g/mol
LogP3.92
Rot. Bonds10

About tert-butyl N-[1-[cyanomethyl-[1-(2,6-dimethylphenyl)-2-oxo-2-(pentylamino)ethyl]amino]-1-oxopropan-2-yl]carbamate

tert-butyl N-[1-[cyanomethyl-[1-(2,6-dimethylphenyl)-2-oxo-2-(pentylamino)ethyl]amino]-1-oxopropan-2-yl]carbamate (PubChem CID 18010482) has the molecular formula C25H38N4O4 and a molecular weight of 458.60 g/mol. Its IUPAC name is tert-butyl N-[1-[cyanomethyl-[1-(2,6-dimethylphenyl)-2-oxo-2-(pentylamino)ethyl]amino]-1-oxopropan-2-yl]carbamate.

Molecular Properties

Compound Nametert-butyl N-[1-[cyanomethyl-[1-(2,6-dimethylphenyl)-2-oxo-2-(pentylamino)ethyl]amino]-1-oxopropan-2-yl]carbamate
PubChem CID18010482
Molecular FormulaC25H38N4O4
Molecular Weight458.60 g/mol
Exact Mass458.29
IUPAC Nametert-butyl N-[1-[cyanomethyl-[1-(2,6-dimethylphenyl)-2-oxo-2-(pentylamino)ethyl]amino]-1-oxopropan-2-yl]carbamate
SMILESCCCCCNC(=O)C(c1c(C)cccc1C)N(CC#N)C(=O)C(C)NC(=O)OC(C)(C)C
InChIInChI=1S/C25H38N4O4/c1-8-9-10-15-27-22(30)21(20-17(2)12-11-13-18(20)3)29(16-14-26)23(31)19(4)28-24(32)33-25(5,6)7/h11-13,19,21H,8-10,15-16H2,1-7H3,(H,27,30)(H,28,32)
InChIKeyOMDYATLLJRVWIW-UHFFFAOYSA-N
XLogP3.92
TPSA111.53 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds10
Heavy Atoms33
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500458.60
LogP ≤ 53.92
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}, {'alert_name': 'cyanamide', 'substructure': 'N/A'}

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Related Compounds

tert-butyl N-[1-[cyanomethyl-[2-oxo-2-(pentylamino)-1-phenylethyl]amino]-1-oxopropan-2-yl]carbamate
CID 18010242
tert-butyl N-[1-[cyanomethyl-[1-(4-hydroxyphenyl)-2-oxo-2-(pentylamino)ethyl]amino]-1-oxopropan-2-yl]carbamate
CID 18010332
tert-butyl N-[1-[[2-(tert-butylamino)-1-(2,6-dimethylphenyl)-2-oxoethyl]-(cyanomethyl)amino]-1-oxopropan-2-yl]carbamate
CID 18010479
tert-butyl N-[1-[[2-(butylamino)-1-(2,6-dimethylphenyl)-2-oxoethyl]-pentylamino]-1-oxopropan-2-yl]carbamate
CID 18013615
tert-butyl N-[5-amino-1-[cyanomethyl-[1-(2,6-dimethylphenyl)-2-oxo-2-(pentylamino)ethyl]amino]-1,5-dioxopentan-2-yl]carbamate
CID 18061782
tert-butyl N-[1-[cyanomethyl-[2-(2,6-dimethylanilino)-1-(2,6-dimethylphenyl)-2-oxoethyl]amino]-1-oxopropan-2-yl]carbamate
CID 18010488
tert-butyl N-[1-[[2-(butylamino)-1-(3,5-dimethylphenyl)-2-oxoethyl]-(cyanomethyl)amino]-1-oxopropan-2-yl]carbamate
CID 18010405
tert-butyl N-[1-[[2-(butylamino)-1-(2,3-dimethylphenyl)-2-oxoethyl]-(cyanomethyl)amino]-3-methyl-1-oxobutan-2-yl]carbamate
CID 18038950
tert-butyl N-[1-[[1-(2,6-dimethylphenyl)-2-oxo-2-(propan-2-ylamino)ethyl]-hexylamino]-1-oxopropan-2-yl]carbamate
CID 18014183
tert-butyl N-[1-[cyanomethyl-[1-(4-methylphenyl)-2-oxo-2-(pentylamino)ethyl]amino]-3-methyl-1-oxopentan-2-yl]carbamate
CID 18021702
tert-butyl N-[1-[cyanomethyl-[1-(2,6-dimethylphenyl)-2-(naphthalen-2-ylamino)-2-oxoethyl]amino]-1-oxopropan-2-yl]carbamate
CID 18010486
tert-butyl N-[1-[cyanomethyl-[2-oxo-2-(pentylamino)-1-phenylethyl]amino]-4-methyl-1-oxopentan-2-yl]carbamate
CID 18044442

Frequently Asked Questions

What is the IUPAC name of tert-butyl N-[1-[cyanomethyl-[1-(2,6-dimethylphenyl)-2-oxo-2-(pentylamino)ethyl]amino]-1-oxopropan-2-yl]carbamate?
The IUPAC name of tert-butyl N-[1-[cyanomethyl-[1-(2,6-dimethylphenyl)-2-oxo-2-(pentylamino)ethyl]amino]-1-oxopropan-2-yl]carbamate (CID 18010482) is tert-butyl N-[1-[cyanomethyl-[1-(2,6-dimethylphenyl)-2-oxo-2-(pentylamino)ethyl]amino]-1-oxopropan-2-yl]carbamate.
What is the SMILES notation for tert-butyl N-[1-[cyanomethyl-[1-(2,6-dimethylphenyl)-2-oxo-2-(pentylamino)ethyl]amino]-1-oxopropan-2-yl]carbamate?
The canonical SMILES for tert-butyl N-[1-[cyanomethyl-[1-(2,6-dimethylphenyl)-2-oxo-2-(pentylamino)ethyl]amino]-1-oxopropan-2-yl]carbamate is CCCCCNC(=O)C(c1c(C)cccc1C)N(CC#N)C(=O)C(C)NC(=O)OC(C)(C)C.
What is the InChIKey of tert-butyl N-[1-[cyanomethyl-[1-(2,6-dimethylphenyl)-2-oxo-2-(pentylamino)ethyl]amino]-1-oxopropan-2-yl]carbamate?
The InChIKey is OMDYATLLJRVWIW-UHFFFAOYSA-N. The full InChI is InChI=1S/C25H38N4O4/c1-8-9-10-15-27-22(30)21(20-17(2)12-11-13-18(20)3)29(16-14-26)23(31)19(4)28-24(32)33-25(5,6)7/h11-13,19,21H,8-10,15-16H2,1-7H3,(H,27,30)(H,28,32).
What are the key properties of tert-butyl N-[1-[cyanomethyl-[1-(2,6-dimethylphenyl)-2-oxo-2-(pentylamino)ethyl]amino]-1-oxopropan-2-yl]carbamate?
tert-butyl N-[1-[cyanomethyl-[1-(2,6-dimethylphenyl)-2-oxo-2-(pentylamino)ethyl]amino]-1-oxopropan-2-yl]carbamate has a molecular weight of 458.60 g/mol, XLogP of 3.92, 10 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for tert-butyl N-[1-[cyanomethyl-[1-(2,6-dimethylphenyl)-2-oxo-2-(pentylamino)ethyl]amino]-1-oxopropan-2-yl]carbamate is sourced from PubChem (CID 18010482), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).